1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H32ClN5O3 — CID 85471507

IUPAC1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C24H32ClN5O3/c1-15(2)30-24-21(13-27-30)23(28-18-4-6-32-7-5-18)11-22(29-24)16-8-17(25)10-20(9-16)33-14-19(31)12-26-3/h8-11,13,15,18-19,26,31H,4-7,12,14H2,1-3H3,(H,28,29)
InChIKeyFSODZMXYXZXKOQ-UHFFFAOYSA-N
MW474.01 g/mol
LogP3.88
Rot. Bonds9

About 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85471507) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85471507
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1
InChIInChI=1S/C24H32ClN5O3/c1-15(2)30-24-21(13-27-30)23(28-18-4-6-32-7-5-18)11-22(29-24)16-8-17(25)10-20(9-16)33-14-19(31)12-26-3/h8-11,13,15,18-19,26,31H,4-7,12,14H2,1-3H3,(H,28,29)
InChIKeyFSODZMXYXZXKOQ-UHFFFAOYSA-N
XLogP3.88
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85471507) is 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOCC3)c3cnn(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is FSODZMXYXZXKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-15(2)30-24-21(13-27-30)23(28-18-4-6-32-7-5-18)11-22(29-24)16-8-17(25)10-20(9-16)33-14-19(31)12-26-3/h8-11,13,15,18-19,26,31H,4-7,12,14H2,1-3H3,(H,28,29).
What are the key properties of 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 474.01 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85471507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).